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Chemical ID: 5882814

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(C(C)C)C(=O)Nc3ccccc3C(F)(F)F

Chemical ID:

5882814

Name [?]:

2-[isopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(C(C)C)C(=O)Nc3ccccc3C(F)(F)F

InChi [?]:

InChI=1/C27H32F3N5O2/c1-17(2)34(25(37)31-21-10-8-7-9-20(21)27(28,29)30)16-24(36)32-23-15-22(26(4,5)6)33-35(23)19-13-11-18(3)12-14-19/h7-15,17H,16H2,1-6H3,(H,31,37)(H,32,36)

InChi Info:

AuxInfo=1/1/N:23,24,1,14,15,16,31,30,32,29,3,7,4,6,10,20,22,2,5,33,28,11,9,18,25,13,34,35,36,37,27,17,12,21,8,19,26/E:(1,2)(4,5,6)(11,12)(13,14)(28,29,30)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s22;s21;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂F₃N₅O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4188
Area:	742.497
Solvation:	-4.14364
Coulombic:	-75.9397

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.571
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.56
LogP (Chemaxon):	6.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value